Structures and absorption spectra of sulfur cluster S9 via first-principles calculations

Jun-Qing, Lan; Chen, Xiangrong; Bai, Yang; Zhu, Jun

doi:10.1016/j.physb.2009.08.050

Cited by 4 publications

(5 citation statements)

References 37 publications

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“…The core cut-off radii adopted are all 1.70 a.u. [6,7] for S 3s, 3p, and 3d electronic states in constructing the Troullier-Martins scheme pseudopotentials. With respect to computing the quantum forces, the cluster in question is placed in a spherical domain.…”

Section: Theoretical Methods and Calculation Detailsmentioning

confidence: 99%

“…When the difference is much greater, one must reform the initial configuration. The other method is that, the number of the time-steps may be taken less than 50 [6,7].…”

Section: Theoretical Methods and Calculation Detailsmentioning

confidence: 99%

“…They implemented a Langevin MD simulation for simulated annealing. Up to now, the Langevin MD simulations are widely applied to investigate the ground state structures of clusters [3][4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

“…Recently, we have investigated the ground state structure and optical properties of S n and C n (1 < n < 10) [6,7] by using a finite-difference pseudopotential density-functional theory method in real space and Langevin MD annealing technique through PARASEC code [8][9][10]. In general one can easily obtain the so-called ground state structures of clusters during a Langevin MD simulation.…”

Section: Introductionmentioning

confidence: 99%

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A new global search for the ground state structure of small cluster: application to S<sub>6</sub>

-K.Wang¹

2013

JAMS

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Initial configuration plays an important role in molecular dynamics (MD) simulation. Based on ab initio MD simulation used widely, we here first introduce a global search method for the ground state structure of clusters. We think that during a simulation, each type of atoms in cluster should be in equivalent sites when we choose the initial configuration. Thus, our proposal is an improvement in eliminating the "unequal" in traditional annealing technology, and the results should be more convinced. Moreover, our method can make us obtain all possible structures of clusters, and also get some new structures, which are left out by previous studies. As an illustrative application, we here examine the S 6 cluster and found many structures (e.g. D 3d , C 2v , D 3h , C s and C 1 ). The geometrical parameters and vibrational frequencies are in agreement with experimental values.

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Section: Theoretical Methods and Calculation Detailsmentioning

confidence: 99%

“…When the difference is much greater, one must reform the initial configuration. The other method is that, the number of the time-steps may be taken less than 50 [6,7].…”

Section: Theoretical Methods and Calculation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A new global search for the ground state structure of small cluster: application to S<sub>6</sub>

-K.Wang¹

2013

JAMS

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show abstract

“…There is a lot of work devoted to the structure of various molecular forms of sulfur − as well as the conditions under which they can be isolated ,− and studied using X-ray, ,, ultraviolet (UV), ,− mass, ,− Raman, and infrared (IR) ,, spectroscopy. However, there are no data in the literature on quantum chemical modeling of the absorption spectra of sulfur solutions, analysis of electronic transitions taking into account the structure and stability of solvates, and possible associates.…”

Section: Introductionmentioning

confidence: 99%

DFT Model of Elemental Sulfur in Sulfolane Solutions

Ovchinnikov,

Kuzmina,

Karaseva

et al. 2023

J. Phys. Chem. A

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The structure and the thermodynamic and optical (UV) properties of elemental sulfur solution in sulfolane (Sl) have been studied using density functional theory methods. The cyclic molecular form of sulfur (S8 “crown”) was found using PBE1PBE/6-311+G(d,p) approximation in combination with a polarizable continuum model (the integral equation formalism variant) to exist in sulfolane medium as a Sl-S8–Sl solvate. It has been theoretically established that sulfur can form stable (S8) n clusters in concentrated solutions. An increase in the extent of association (n) of the sulfur cluster leads to a decrease in the extinction coefficient [TD-DFT(TPSSTPSS/6-311+G(d,p))] of the most intense absorption maximum lying at about 50,000 cm–1 while maintaining the shape of the remaining part of the spectrum. The observed pattern qualitatively expresses the spectral regularities of solutions with different concentrations of sulfur in sulfolane. It has been proposed that a model of the absorption spectrum of elemental sulfur suggests a minor contribution of the S12 molecular form (G 298 °((S12)2) – G 298 °((S8)3) ≈ −15.5 kJ mol–1). The findings of the study will provide deeper insights into the transformation of molecular forms of sulfur and more precisely analyze processes involving sulfur as an acting species using electronic spectroscopy.

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Morphological and structural analysis of the Fe(OH)3 and CuS transitions to Fe2O3 and CuO

Carrasco

Portillo

Santiago

et al. 2021

Optik

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Structures and absorption spectra of sulfur cluster S9 via first-principles calculations

Cited by 4 publications

References 37 publications

A new global search for the ground state structure of small cluster: application to S<sub>6</sub>

A new global search for the ground state structure of small cluster: application to S<sub>6</sub>

DFT Model of Elemental Sulfur in Sulfolane Solutions

Morphological and structural analysis of the Fe(OH)3 and CuS transitions to Fe2O3 and CuO

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